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Structure of PDB 2w8y Chain B Binding Site BS01

Receptor Information
>2w8y Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKW
SKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDL
ILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPL
EGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHD
LVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK
Ligand information
Ligand IDNDR
InChIInChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKeyVIKNJXKGJWUCNN-XGXHKTLJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
CACTVS 3.352C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
OpenEye OEToolkits 1.6.1CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
FormulaC20 H26 O2
Name(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
ChEMBLCHEMBL1162
DrugBankDB00717
ZINCZINC000085205451
PDB chain2w8y Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2w8y The X-Ray Structure of Ru486 Bound to the Progesterone Receptor in a Destabilized Agonistic Conformation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L718 Q725 L797 Y890 C891
Binding residue
(residue number reindexed from 1)		L36 Q43 L115 Y208 C209
Annotation score1
Binding affinityBindingDB: Kd=0.4nM,Ki=1.9nM,IC50=3.2nM,EC50=2.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2w8y, PDBe:2w8y, PDBj:2w8y
PDBsum2w8y
PubMed19372222
UniProtP06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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